6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol

C11H12OS2 — CID 170710510

IUPAC6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol
SMILESOC1C(c2ccccc2)SSC12CC2
InChIInChI=1S/C11H12OS2/c12-10-9(8-4-2-1-3-5-8)13-14-11(10)6-7-11/h1-5,9-10,12H,6-7H2
InChIKeyCOHKJDSSXXBVNG-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.02
Rot. Bonds1

About 6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol

6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol (PubChem CID 170710510) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol.

Molecular Properties

Compound Name6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol
PubChem CID170710510
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol
SMILESOC1C(c2ccccc2)SSC12CC2
InChIInChI=1S/C11H12OS2/c12-10-9(8-4-2-1-3-5-8)13-14-11(10)6-7-11/h1-5,9-10,12H,6-7H2
InChIKeyCOHKJDSSXXBVNG-UHFFFAOYSA-N
XLogP3.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol?
The IUPAC name of 6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol (CID 170710510) is 6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol.
What is the SMILES notation for 6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol?
The canonical SMILES for 6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol is OC1C(c2ccccc2)SSC12CC2.
What is the InChIKey of 6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol?
The InChIKey is COHKJDSSXXBVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2/c12-10-9(8-4-2-1-3-5-8)13-14-11(10)6-7-11/h1-5,9-10,12H,6-7H2.
What are the key properties of 6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol?
6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol has a molecular weight of 224.35 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol is sourced from PubChem (CID 170710510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).